LAMMPS (24 Dec 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants

variable T_depart equal 300

variable dt equal 0.0002

variable a equal 4.5937
variable c equal 2.9587
variable ca equal ${c}/${a}
variable ca equal 2.9587/${a}
variable ca equal 2.9587/4.5937

variable nx equal 6
variable ny equal 6
variable nz equal 11

variable bx equal ${a}*${nx}
variable bx equal 4.5937*${nx}
variable bx equal 4.5937*6
variable by equal ${a}*${ny}
variable by equal 4.5937*${ny}
variable by equal 4.5937*6
variable bz equal ${c}*${nz}
variable bz equal 2.9587*${nz}
variable bz equal 2.9587*11
# =======================================================================

units		metal
atom_style	charge
dimension       3
boundary        p p p


lattice		sc 1.0
Lattice spacing in x,y,z = 1 1 1
region          box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0
region          box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0
create_box      2 box_vide
Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid

#lattice         sc 1.0
#region          box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz}

# titanium atoms
lattice 	custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
lattice 	custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.0    0.0     0.0  			    basis 0.5    0.5     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms 	2 region box_vide
Created 792 atoms

# Oxygen atoms
lattice         custom ${a} origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 ${ca}                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
lattice         custom 4.5937 origin 0.0 0.0 0.0                             orient x 1 0 0 orient y 0 1 0 orient z 0 0 1                             a1 1.0  0.0  0.0                              a2 0.0  1.0  0.0                              a3 0.0  0.0 0.644077758669482                             basis 0.30478    0.30478     0.0                             basis 0.69522    0.69522     0.0 			    basis 0.19522    0.80478     0.5 			    basis 0.80478    0.19522     0.5
Lattice spacing in x,y,z = 4.5937 4.5937 2.9587

create_atoms	1 region box_vide
Created 1584 atoms


mass            1 16.00
group           Oxy type 1
1584 atoms in group Oxy
compute         chargeOxy Oxy property/atom q
compute         q_Oxy Oxy reduce ave c_chargeOxy

mass		2 47.867
group    	Ti type 2
792 atoms in group Ti
compute   	chargeTi Ti property/atom q
compute   	q_Ti Ti reduce ave c_chargeTi

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	smtbq
pair_coeff	* * ffield.smtbq.TiO2 O Ti
Reading potential file ffield.smtbq.TiO2 with DATE: 2015-10-22

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal c_q_Ti c_q_Oxy lx ly lz vol
thermo_modify	flush yes
thermo		1


#dump            5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

fix		3 all nve
run		10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 4.60415 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
       0          300    44365.066   -15815.239    92.097853   -15723.142    2.5521775   -1.2760888      27.5622      27.5622      32.5457     24724.15 
       1    299.90799    44372.657   -15815.211    92.069608   -15723.142    2.5521771   -1.2760885      27.5622      27.5622      32.5457     24724.15 
       2    299.64406    44386.645    -15815.13    91.988581   -15723.142    2.5521705   -1.2760852      27.5622      27.5622      32.5457     24724.15 
       3    299.20863     44406.97   -15814.997    91.854908   -15723.142    2.5521584   -1.2760792      27.5622      27.5622      32.5457     24724.15 
       4    298.60246    44433.509   -15814.812    91.668818   -15723.143     2.552141   -1.2760705      27.5622      27.5622      32.5457     24724.15 
       5    297.82659    44466.206   -15814.574    91.430631   -15723.144    2.5521181    -1.276059      27.5622      27.5622      32.5457     24724.15 
       6    296.88235    44505.016   -15814.285    91.140758   -15723.144    2.5520898   -1.2760449      27.5622      27.5622      32.5457     24724.15 
       7    295.77139    44549.856   -15813.945      90.7997   -15723.145    2.5520562   -1.2760281      27.5622      27.5622      32.5457     24724.15 
       8    294.49562    44600.663   -15813.555    90.408048   -15723.147    2.5520173   -1.2760087      27.5622      27.5622      32.5457     24724.15 
       9    293.05725    44657.353   -15813.114    89.966478   -15723.148    2.5519732   -1.2759866      27.5622      27.5622      32.5457     24724.15 
      10    291.45876    44719.821   -15812.625    89.475755   -15723.149     2.551924    -1.275962      27.5622      27.5622      32.5457     24724.15 
Loop time of 161.071 on 4 procs for 10 steps with 2376 atoms

Performance: 0.001 ns/day, 22370.960 hours/ns, 0.062 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.07     | 161.07     | 161.07     |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0021119  | 0.0024694  | 0.0026705  |   0.4 |  0.00
Output  | 0.00060225 | 0.00070065 | 0.00098777 |   0.6 |  0.00
Modify  | 0.00012326 | 0.00013238 | 0.00014782 |   0.1 |  0.00
Other   |            | 0.0001593  |            |       |  0.00

Nlocal:    594 ave 630 max 558 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    7638 ave 7674 max 7602 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  492624 ave 522720 max 462528 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 1970496
Ave neighs/atom = 829.333
Neighbor list builds = 0
Dangerous builds = 0

unfix		3
#thermo		15
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 5.97915 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
      10    291.45876    44719.821   -15812.625    89.475755   -15723.149     2.551924    -1.275962      27.5622      27.5622      32.5457     24724.15 
      11    291.45876    38966.735   -15814.114    89.475755   -15724.638    2.5514114   -1.2757057    27.582769    27.582778    32.578246    24785.835 
Loop time of 22.3212 on 4 procs for 1 steps with 2376 atoms

99.9% CPU use with 4 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -15812.6250198     -15812.6250198     -15814.1138993
  Force two-norm initial, final = 1103.27 950.466
  Force max component initial, final = 758.704 657.184
  Final line search alpha, max atom move = 1.31804e-06 0.000866193
  Iterations, force evaluations = 1 1

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.32      | 22.32      | 22.32      |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00042605 | 0.00043178 | 0.00043893 |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0004204  |            |       |  0.00

Nlocal:    594 ave 600 max 587 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    7638 ave 7645 max 7632 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  492126 ave 497133 max 486366 min
Histogram: 1 0 0 0 1 0 1 0 0 1

Total # of neighbors = 1968506
Ave neighs/atom = 828.496
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
thermo		1
fix             3 all nve
run             10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.6744
  ghost atom cutoff = 12.6744
  binsize = 6.3372 -> bins = 5 5 6
Memory usage per processor = 4.85415 Mbytes
Step Temp Press PotEng KinEng TotEng q_Ti q_Oxy Lx Ly Lz Volume 
      11    291.45876    38966.735   -15814.114    89.475755   -15724.638    2.5514114   -1.2757057    27.582769    27.582778    32.578246    24785.835 
      12    289.71602    39034.428    -15813.58    88.940745   -15724.639    2.5513568   -1.2756784    27.582769    27.582778    32.578246    24785.835 
      13    287.81994    39107.705       -15813    88.358662   -15724.641    2.5512976   -1.2756488    27.582769    27.582778    32.578246    24785.835 
      14    285.77378    39186.429   -15812.373    87.730505   -15724.642    2.5512335   -1.2756168    27.582769    27.582778    32.578246    24785.835 
      15    283.58105    39270.434   -15811.702    87.057353   -15724.644    2.5511647   -1.2755824    27.582769    27.582778    32.578246    24785.835 
      16    281.24552    39359.544   -15810.986    86.340362   -15724.646    2.5510913   -1.2755457    27.582769    27.582778    32.578246    24785.835 
      17    278.77119    39453.574   -15810.229    85.580761   -15724.648    2.5510134   -1.2755067    27.582769    27.582778    32.578246    24785.835 
      18    276.16232    39552.323    -15809.43    84.779855    -15724.65    2.5509311   -1.2754655    27.582769    27.582778    32.578246    24785.835 
      19    273.42337    39655.586   -15808.592    83.939017   -15724.652    2.5508445   -1.2754223    27.582769    27.582778    32.578246    24785.835 
      20    270.55904    39763.139   -15807.715     83.05969   -15724.655    2.5507538   -1.2753769    27.582769    27.582778    32.578246    24785.835 
      21    267.57425    39874.754   -15806.801     82.14338   -15724.658    2.5506591   -1.2753296    27.582769    27.582778    32.578246    24785.835 
Loop time of 170.172 on 4 procs for 10 steps with 2376 atoms

Performance: 0.001 ns/day, 23634.979 hours/ns, 0.059 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.17     | 170.17     | 170.17     |   0.0 |100.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0025029  | 0.0028628  | 0.0030224  |   0.4 |  0.00
Output  | 0.00063372 | 0.00081372 | 0.0011685  |   0.7 |  0.00
Modify  | 0.00012541 | 0.0001539  | 0.00021005 |   0.3 |  0.00
Other   |            | 0.0001655  |            |       |  0.00

Nlocal:    594 ave 600 max 587 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    7638 ave 7645 max 7632 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  490100 ave 495079 max 484284 min
Histogram: 1 0 0 0 1 0 1 0 0 1

Total # of neighbors = 1960398
Ave neighs/atom = 825.083
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:06:39
